GENERAL INFO

Title: 000249852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -662.075114584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8018 1.8657 -0.2784 8.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6637 -40.2764 -42.9057 2.6860 0.1049 -0.4029

JOB |

Energies

Energy Value Units
SCF Done: -662.075097086 Eh
Zero-point correction 0.087214 Eh
Thermal correction to Energy 0.095256 Eh
Thermal correction to Enthalpy 0.096200 Eh
Thermal correction to Gibbs Free Energy 0.054423 Eh
Sum of electronic and zero-point Energies -661.987883 Eh
Sum of electronic and thermal Energies -661.979841 Eh
Sum of electronic and thermal Enthalpies -661.978897 Eh
Sum of electronic and thermal Free Energies -662.020674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4058 3.0957 -0.0029 8.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5474 -42.1451 -42.9700 -4.7297 0.0188 0.0032

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